3-(2-ethoxyethyl)-2-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 838695
• 分子式: C20H19N5O5
• 平均质量: 409.39536
• 单一同位素质量: 409.13861873
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1cc(no1)c1ncccc1)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H19N5O5/c1-2-29-8-7-24-18-17(9-13(11-22-18)19(26)27)25(20(24)28)12-14-10-16(23-30-14)15-5-3-4-6-21-15/h3-6,9-11H,2,7-8,12H2,1H3,(H,26,27)
• InChIKey: JTRNELQJVZTLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethoxyethyl)-2-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(2-ethoxyethyl)-2-oxo-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-(2-ethoxyethyl)-2-oxo-1-[(3-pyridin-2-ylisoxazol-5-yl)methyl]-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Log P: 1.7898818
• 摩尔折射率: 105.5989 cm^3
• 极化性: 40.79686 Å^3
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.718749
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0085983155
• LogD (pH = 7.4): -1.5081892

Provided by Chembridge

• Log P: 1.85
• LOG S: -3.77
• 极化表面积: 125.27 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 8
• 质子供体: 1